4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid

C11H14FNO3 — CID 84691028

IUPAC4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
SMILESCc1ccc(O)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H14FNO3/c1-6-2-4-8(14)10(11(6)12)7(13)3-5-9(15)16/h2,4,7,14H,3,5,13H2,1H3,(H,15,16)
InChIKeyLFJJPGQOSBRVLW-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.70
Rot. Bonds4

About 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid

4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid (PubChem CID 84691028) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
PubChem CID84691028
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
SMILESCc1ccc(O)c(C(N)CCC(=O)O)c1F
InChIInChI=1S/C11H14FNO3/c1-6-2-4-8(14)10(11(6)12)7(13)3-5-9(15)16/h2,4,7,14H,3,5,13H2,1H3,(H,15,16)
InChIKeyLFJJPGQOSBRVLW-UHFFFAOYSA-N
XLogP1.70
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
4-amino-4-(3-ethyl-2,6-difluorophenyl)butanoic acid
CID 117359447
4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid
CID 117412991
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid (CID 84691028) is 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid is Cc1ccc(O)c(C(N)CCC(=O)O)c1F.
What is the InChIKey of 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid?
The InChIKey is LFJJPGQOSBRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6-2-4-8(14)10(11(6)12)7(13)3-5-9(15)16/h2,4,7,14H,3,5,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid?
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 84691028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).